(2S)-1-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one

C13H12FNOS2 — CID 51682202

IUPAC(2S)-1-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one
SMILESCc1csc(S[C@@H](C)C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C13H12FNOS2/c1-8-7-17-13(15-8)18-9(2)12(16)10-3-5-11(14)6-4-10/h3-7,9H,1-2H3/t9-/m0/s1
InChIKeyNSYSZBWGOMRGLR-VIFPVBQESA-N
MW281.38 g/mol
LogP3.95
Rot. Bonds4

About (2S)-1-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one

(2S)-1-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one (PubChem CID 51682202) has the molecular formula C13H12FNOS2 and a molecular weight of 281.38 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one
PubChem CID51682202
Molecular FormulaC13H12FNOS2
Molecular Weight281.38 g/mol
Exact Mass281.03
IUPAC Name(2S)-1-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one
SMILESCc1csc(S[C@@H](C)C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C13H12FNOS2/c1-8-7-17-13(15-8)18-9(2)12(16)10-3-5-11(14)6-4-10/h3-7,9H,1-2H3/t9-/m0/s1
InChIKeyNSYSZBWGOMRGLR-VIFPVBQESA-N
XLogP3.95
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[(2R)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoyl]phenyl]butanamide
CID 29315538
2-[1-(4-fluorophenyl)ethylsulfanyl]-4-methyl-1,3-thiazole
CID 112786550
(2S)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 7499825
N-(3-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 51235539
(2R)-N-tert-butyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 40707204
(2S)-N-cyclopropyl-2-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 40790129
(2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 41279333
(2S)-1-(4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one
CID 93040180
N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 84876363
methyl 4-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoylamino]methyl]benzoate
CID 51314488
N-(3-chloro-4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 46622493
(2S)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]propanamide
CID 30007087

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one (CID 51682202) is (2S)-1-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one is Cc1csc(S[C@@H](C)C(=O)c2ccc(F)cc2)n1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one?
The InChIKey is NSYSZBWGOMRGLR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12FNOS2/c1-8-7-17-13(15-8)18-9(2)12(16)10-3-5-11(14)6-4-10/h3-7,9H,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one?
(2S)-1-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one has a molecular weight of 281.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 51682202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).